MolNFT v1 · #94494 · protein
Structural basis and sar for od 270, a lead stage 1,2,4-triazole based specific TANKYRASE1/2 inhibitor
4HYF · Tankyrase-2: “Structural basis and sar for od 270, a lead stage 1,2,4-triazole based specific TANKYRASE1/2 inhibitor”. X-ray diffraction, 3 ligands (NCA, 1AK, ZN), 10 pockets (best druggability 0.72). MolNFT v1 #94494 on GenesisL1…
- PDB
- 4HYF
- Type
- protein
- Length
- 681 residues
- Chains
- 3
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Tankyrase-2
- EC
- 2.4.2.30
- UniProt
- Q9H2K2
- Ligands
- NCA, 1AK, ZN
- Pockets
- 10 · best druggability 0.72
Structure
x-ray diffraction · 1 distinct chain · 22% helix, 25% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B, C | Tankyrase-2 (EC 2.4.2.30) | protein | 227 | 22% helix, 25% strand | Q9H2K2 |
Ligands and binding sites
- NCA · Nicotinamide · ligand · 3 copies · chains A, B, C
- 1AK · 4-{5-[(E)-2-{4-(2-chlorophenyl)-5-[5-(methylsulfonyl)pyridin-2-yl]-4H-1,2,4-triazol-3-yl}ethenyl]-1,3,4-oxadiazol-2-yl}benzonitrile · ligand · 3 copies · chains A, B, C
- ZN · Zinc ion · metal · 3 copies · chains A, B, C
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
10 pockets found on a 1 Å grid, 5 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 497 | 0.72 | 0.82 | 65 | NCA, 1AK |
| 2 | 487 | 0.72 | 0.81 | 71 | NCA, 1AK |
| 3 | 261 | 0.68 | 0.83 | 31 | NCA, 1AK |
| 4 | 326 | 0.60 | 0.78 | 42 | empty |
| 5 | 69 | 0.52 | 0.86 | 18 | empty |
Interfaces
2 interfaces between chains.
- A–C · 1068 Ų buried · 8 hydrogen bonds · protein-protein
- A–B · 945 Ų buried · 21 hydrogen bonds · protein-protein
Compared structures
- 4HYF · Structural basis and SAR for OD 270, a lead stage 1,2,4-triazole based specific… · the same entry in another collection · chain A against A, TM-score 1.00
Analyse
- Open in the research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides and crosslinks on the 3D structure
- Every structure of UniProt Q9H2K2
- Elsewhere: RCSB PDB 4HYF · PDBe 4HYF · UniProt Q9H2K2
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